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Information card for entry 1513746
Preview
| Coordinates | 1513746.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C49 H37 F6 N3 O2 S2 |
|---|---|
| Calculated formula | C49 H37 F6 N3 O2 S2 |
| SMILES | Oc1ccc2c(c1c1c(O)ccc3c1cccc3)cccc2.Cc1nccc(c1)c1cc(c(s1)C)C1=C(c2cc(sc2C)c2ccnc(c2)C)C(C(C1(F)F)(F)F)(F)F.CC#N |
| Title of publication | Asymmetric photoreaction of a diarylethene in hydrogen-bonded cocrystals with chiral molecules. |
| Authors of publication | Ichikawa, Tomohiro; Morimoto, Masakazu; Irie, Masahiro |
| Journal of publication | Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology |
| Year of publication | 2014 |
| Journal volume | 13 |
| Journal issue | 2 |
| Pages of publication | 199 - 204 |
| a | 11.2226 ± 0.0006 Å |
| b | 14.6368 ± 0.0007 Å |
| c | 14.7457 ± 0.0007 Å |
| α | 82.159 ± 0.002° |
| β | 68.326 ± 0.002° |
| γ | 88.858 ± 0.003° |
| Cell volume | 2228.66 ± 0.19 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0918 |
| Residual factor for significantly intense reflections | 0.0873 |
| Weighted residual factors for significantly intense reflections | 0.2335 |
| Weighted residual factors for all reflections included in the refinement | 0.2442 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1513746.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1513746.cif |
| 105759 | 2014-03-12 | cif/ Adding structures of 1513745, 1513746, 1513747 via cif-deposit CGI script. |
1513746.cif |
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Users of the data should acknowledge the original authors of the
structural data.